CHEBI:203130 - Exumolide A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Exumolide A
ChEBI ID CHEBI:203130
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H55N5O7
Net Charge 0
Average Mass 729.919
Monoisotopic Mass 729.41015
InChI InChI=1S/C41H55N5O7/c1-26(2)22-34-37(48)42-30(24-28-14-8-6-9-15-28)36(47)43-31(25-29-16-10-7-11-17-29)38(49)46-21-13-19-33(46)41(52)53-35(23-27(3)4)40(51)45-20-12-18-32(45)39(50)44(34)5/h6-11,14-17,26-27,30-35H,12-13,18-25H2,1-5H3,(H,42,48)(H,43,47)/t30-,31-,32-,33-,34-,35-/m0/s1
InChIKey GWGKNTICBPKKKW-LBBUGJAGSA-N
SMILES O=C1N2[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(N3[C@H](C(O[C@H]1CC(C)C)=O)CCC3)=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C)C)CCC2
Metabolite of Species Details
Scytalidiumspecies (NCBI:txid1715249) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Exumolide A (CHEBI:203130) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-19-methyl-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentazatricyclo[19.3.0.06,10]tetracosane-2,5,11,14,17,20-hexone
Manual Xref Database
8684546 ChemSpider
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